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- ChemComp-33Y: 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 33Y
NameName: 1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate

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Chemical information

Composition
Formula: C25H24F2N2O3 / Number of atoms: 56 / Formula weight: 438.466 / Formal charge: 0
Others

3fli

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 33Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FLI
History
Create componentJan 6, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
CACTVS 3.341CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
OpenEye OEToolkits 1.5.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F

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SMILES CANONICAL

CACTVS 3.341CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
OpenEye OEToolkits 1.5.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F

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InChI

InChI 1.03InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

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InChIKey

InChI 1.03INASOKQDNHHMRE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
OpenEye OEToolkits 1.5.0propan-2-yl 3-(3,4-difluorophenyl)carbonyl-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate

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PDB entries

Showing all 2 items

PDB-3fli:
Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)

PDB-5z12:
A structure of FXR/RXR

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